引用本文:
计明娟, 杨鹏程, 叶学其, 侯廷军, 徐筱杰. 模型分子筛对水分子的吸附[J]. 物理化学学报,
2000, 16(06): 487-490.
doi:
10.3866/PKU.WHXB20000602
Citation: Ji Ming-Juan, Yang Peng-Cheng, Ye Xue-Qi, Hou Ting-Jun, Xu Xiao-Jie. Adsorptive of Water Molecule in Model Zeolite[J]. Acta Physico-Chimica Sinica, 2000, 16(06): 487-490. doi: 10.3866/PKU.WHXB20000602
Citation: Ji Ming-Juan, Yang Peng-Cheng, Ye Xue-Qi, Hou Ting-Jun, Xu Xiao-Jie. Adsorptive of Water Molecule in Model Zeolite[J]. Acta Physico-Chimica Sinica, 2000, 16(06): 487-490. doi: 10.3866/PKU.WHXB20000602
模型分子筛对水分子的吸附
English
Adsorptive of Water Molecule in Model Zeolite
Abstract:
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method. The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated .The results show that there are two active adsorption site on the model zeolite. The average heats of adsorption is about -44 kJ•mol-1,in accordance with experiment results (-51 kJ•mol-1).
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Key words:
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Zeolite
- / Water
- / Adsorption site
- / Compute simulation
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